6429708
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.7588   -1.5906   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -0.2306    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    1.2709   -1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.4224   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -0.1889   -0.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7566    0.2230   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    0.3815   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -0.9115   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.1781    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -1.0958   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643    0.9935    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -0.1435    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664    0.2321    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -0.5406    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    1.5018   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.0002   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -0.0037    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -1.6592   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    2.0655    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -1.9811   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    1.7346    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -1.7366   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949   -0.2872    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    0.0731   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    1.3010    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.2115    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -0.4061    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -1.6136    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429708

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
94
17
55
109
89
9
114
43
102
15
57
95
6
14
37
18
21
67
59
122
2
112
105
13
77
115
81
69
99
28
83
60
85
35
3
48
58
124
121
123
101
16
31
128
36
91
33
50
78
134
46
40
49
20
117
23
8
127
107
129
71
93
51
88
74
19
73
76
86
80
63
125
111
27
113
120
47
34
42
56
104
70
118
100
10
98
54
44
82
7
41
11
64
24
65
135
79
97
53
29
96
4
39
87
32
30
103
26
106
116
132
84
75
45
5
22
119
61
92
72
68
38
133
110
12
126
90
25
131
66
130
108
62
52

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 0.28
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.4
23 0.15
3 -0.57
4 0.14
5 0.34
6 -0.14
7 0.66
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00621C0C00000011

>  <PUBCHEM_MMFF94_ENERGY>
24.1697

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18273503359843654197
11543360 7 11819284338749509630
12251169 10 18334859419755606621
13214271 11 17131829872121447221
13296908 3 15140965092608645333
13675066 3 17846499223188101494
13690532 89 17748820817874158690
13760787 5 17603589642533470476
14123238 8 16200148815636720788
14251718 22 12901553442437729930
14252887 29 18041275475056198202
14943859 89 16272207487658751118
17834076 25 12175621789430282498
17862501 102 18408880758893748354
1813 80 17677058941061756086
19050596 39 18410862078973542833
200 152 17748820834948409391
20279233 1 16343709837020094981
20432913 95 17603301531863975042
20645464 45 16702304563898509669
20645477 56 16271922727295893896
20645477 70 16443343191536317058
20671657 1 18119534486131115988
20671657 53 14057007100495256486
20871999 31 11097854090308835105
21061003 4 16370732543249948773
22485316 2 12035443943914256872
2306618 200 18261948570952491085
231179 274 15123509198982894696
23402539 116 18187358835699614335
23403322 49 14851602172130208657
23557571 272 16630252501425271476
23559900 14 17488485012858866276
26918003 58 17967254208826907937
2916195 48 16486964111981542130
3286 77 18339356478195615264
42 15 18412262826854355682
449060 50 14548739533864346468

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
9.89
1.22
1.04
8.1
0.1
0.02
0.39
-3.87
-0.76
0.01
0.34
-0.15
-0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.995

>  <PUBCHEM_SHAPE_VOLUME>
157.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
